azanium 11,11-diethyl-2-octyltridec-2-enoate

C25H51NO2 — CID 141205951

IUPACazanium 11,11-diethyl-2-octyltridec-2-enoate
SMILESCCCCCCCCC(=CCCCCCCCC(CC)(CC)CC)C(=O)[O-].[NH4+]
InChIInChI=1S/C25H48O2.H3N/c1-5-9-10-11-14-17-20-23(24(26)27)21-18-15-12-13-16-19-22-25(6-2,7-3)8-4;/h21H,5-20,22H2,1-4H3,(H,26,27);1H3
InChIKeyYAGRLWIEABIXLN-UHFFFAOYSA-N
MW397.69 g/mol
LogP7.74
Rot. Bonds19

About azanium 11,11-diethyl-2-octyltridec-2-enoate

azanium 11,11-diethyl-2-octyltridec-2-enoate (PubChem CID 141205951) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is azanium 11,11-diethyl-2-octyltridec-2-enoate.

Molecular Properties

Compound Nameazanium 11,11-diethyl-2-octyltridec-2-enoate
PubChem CID141205951
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Nameazanium 11,11-diethyl-2-octyltridec-2-enoate
SMILESCCCCCCCCC(=CCCCCCCCC(CC)(CC)CC)C(=O)[O-].[NH4+]
InChIInChI=1S/C25H48O2.H3N/c1-5-9-10-11-14-17-20-23(24(26)27)21-18-15-12-13-16-19-22-25(6-2,7-3)8-4;/h21H,5-20,22H2,1-4H3,(H,26,27);1H3
InChIKeyYAGRLWIEABIXLN-UHFFFAOYSA-N
XLogP7.74
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11,11-diethyl-2-octyltridec-2-enoic acid
CID 141205952
calcium bis((Z)-2-butylhept-2-enoate)
CID 146310962
2-octylundec-2-enoic acid
CID 87266721
(E)-2-octyldec-2-enoic acid
CID 87824483
sodium 2-(3-sulfopropylidene)octanoate
CID 173461864
calcium (E)-2-octadecylbut-2-enedioate
CID 174675129
dicalcium bis((Z)-2-octadecylbut-2-enedioate)
CID 158633058
2-dodecylpentadec-2-enamide
CID 173002797
potassium (E)-18-hydroxy-18-oxooctadec-9-en-9-olate
CID 101326142
2-nonylidenedodecanediamide
CID 154630805
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
disodium;(Z)-2-octadecylbut-2-enedioate
CID 87072722

Frequently Asked Questions

What is the IUPAC name of azanium 11,11-diethyl-2-octyltridec-2-enoate?
The IUPAC name of azanium 11,11-diethyl-2-octyltridec-2-enoate (CID 141205951) is azanium 11,11-diethyl-2-octyltridec-2-enoate.
What is the SMILES notation for azanium 11,11-diethyl-2-octyltridec-2-enoate?
The canonical SMILES for azanium 11,11-diethyl-2-octyltridec-2-enoate is CCCCCCCCC(=CCCCCCCCC(CC)(CC)CC)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 11,11-diethyl-2-octyltridec-2-enoate?
The InChIKey is YAGRLWIEABIXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2.H3N/c1-5-9-10-11-14-17-20-23(24(26)27)21-18-15-12-13-16-19-22-25(6-2,7-3)8-4;/h21H,5-20,22H2,1-4H3,(H,26,27);1H3.
What are the key properties of azanium 11,11-diethyl-2-octyltridec-2-enoate?
azanium 11,11-diethyl-2-octyltridec-2-enoate has a molecular weight of 397.69 g/mol, XLogP of 7.74, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 11,11-diethyl-2-octyltridec-2-enoate is sourced from PubChem (CID 141205951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).